#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008813.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2008813
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1264
_journal_page_last  1267
_publ_section_title
;
Two novel zinc(II) complexes of
N'-[1-(2-pyridyl)ethylidene]morpholine-4-carbothiohydrazide
;
loop_
_publ_author_name
  'Noriko Chikaraishi Kasuga'
  'Yayoi Hara'
  'Chisa  Koumo'
  'Kiyoshi  Sekino'
  'Kenji Nomiya'
_chemical_formula_moiety  'C12 H16 N6 O7 S Zn'
_chemical_formula_sum  'C12 H16 N6 O7 S Zn'
_chemical_formula_structural  '[Zn^II^(HL)(NO~3~)~2~]'
_chemical_formula_analytical  'C12 H16 N6 O7 S Zn'
_chemical_formula_iupac  '[Zn(NO~3~)~2~(C~12~H~16~N~4~OS)]'
_chemical_formula_weight  453.74
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.5284(15)
_cell_length_b  10.829(2)
_cell_length_c  8.863(3)
_cell_angle_alpha  91.94(3)
_cell_angle_beta  94.00(2)
_cell_angle_gamma  101.698(13)
_cell_volume  892.2(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(3)
_exptl_crystal_density_diffrn  1.69
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  0.040
_refine_ls_wR_factor_obs  0.093
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Zn 0.21558(5) 0.17156(5) 0.44073(5) 0.0440(2) Uani d . 1 . Zn
  S 0.11916(13) -0.00414(10) 0.27071(12) 0.0537(3) Uani d . 1 . S
  O1 0.2722(4) -0.4154(3) 0.1619(4) 0.0761(11) Uani d . 1 . O
  O2 0.3787(4) 0.2846(3) 0.3391(4) 0.0657(9) Uani d . 1 . O
  O3 0.5983(4) 0.2910(4) 0.2904(5) 0.0913(13) Uani d . 1 . O
  O4 0.4854(4) 0.1414(4) 0.4136(5) 0.0922(13) Uani d . 1 . O
  O5 0.0797(3) 0.2924(3) 0.4136(3) 0.0539(8) Uani d . 1 . O
  O6 -0.0626(4) 0.3733(4) 0.2660(4) 0.0746(10) Uani d . 1 . O
  O7 0.0656(4) 0.2514(4) 0.1714(4) 0.0781(11) Uani d . 1 . O
  N1 0.2683(4) 0.2555(3) 0.6639(4) 0.0465(8) Uani d . 1 . N
  N2 0.2335(3) 0.0201(3) 0.5860(3) 0.0391(7) Uani d . 1 . N
  N3 0.2130(4) -0.1007(3) 0.5238(4) 0.0459(8) Uani d . 1 . N
  N4 0.1489(4) -0.2394(3) 0.3176(4) 0.0486(8) Uani d . 1 . N
  N5 0.4885(4) 0.2384(4) 0.3464(4) 0.0601(10) Uani d . 1 . N
  N6 0.0260(4) 0.3056(3) 0.2783(4) 0.0515(9) Uani d . 1 . N
  C1 0.2856(6) 0.3793(4) 0.6994(5) 0.0589(12) Uani d . 1 . C
  C2 0.3187(6) 0.4297(4) 0.8455(5) 0.0606(12) Uani d . 1 . C
  C3 0.3316(5) 0.3517(4) 0.9590(5) 0.0568(12) Uani d . 1 . C
  C4 0.3147(5) 0.2228(4) 0.9245(5) 0.0529(11) Uani d . 1 . C
  C5 0.2832(4) 0.1789(4) 0.7762(4) 0.0394(9) Uani d . 1 . C
  C6 0.2636(4) 0.0421(4) 0.7289(4) 0.0432(9) Uani d . 1 . C
  C7 0.2773(6) -0.0510(4) 0.8435(5) 0.0704(15) Uani d . 1 . C
  C8 0.1642(4) -0.1215(4) 0.3748(4) 0.0422(9) Uani d . 1 . C
  C9 0.1888(5) -0.3462(4) 0.3947(5) 0.0570(12) Uani d . 1 . C
  C10 0.3092(6) -0.3841(5) 0.3170(5) 0.0661(13) Uani d . 1 . C
  C11 0.2306(6) -0.3127(5) 0.0886(5) 0.072(2) Uani d . 1 . C
  C12 0.1067(5) -0.2740(4) 0.1573(5) 0.0589(12) Uani d . 1 . C
  H1 0.2769 0.4367 0.6208 0.070 Uiso d . 1 . H
  H2 0.3294 0.5204 0.8650 0.072 Uiso d . 1 . H
  H3 0.3525 0.3841 1.0600 0.108 Uiso d . 1 . H
  H3N 0.2341 -0.1646 0.5846 0.056 Uiso d . 1 . H
  H4 0.3251 0.1651 1.0022 0.062 Uiso d . 1 . H
  H7A 0.2997 -0.0117 0.9390 0.084 Uiso d . 1 . H
  H7B 0.1885 -0.1131 0.8418 0.084 Uiso d . 1 . H
  H7C 0.3511 -0.0961 0.8184 0.084 Uiso d . 1 . H
  H9A 0.2213 -0.3228 0.4972 0.066 Uiso d . 1 . H
  H9B 0.1098 -0.4157 0.3900 0.066 Uiso d . 1 . H
  H10A 0.3945 -0.3228 0.3294 0.076 Uiso d . 1 . H
  H10B 0.3318 -0.4620 0.3628 0.076 Uiso d . 1 . H
  H11A 0.2025 -0.3404 -0.0153 0.089 Uiso d . 1 . H
  H11B 0.3099 -0.2455 0.0939 0.089 Uiso d . 1 . H
  H12A 0.0854 -0.2039 0.1072 0.070 Uiso d . 1 . H
  H12B 0.0262 -0.3420 0.1477 0.070 Uiso d . 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Zn 0.0561(3) 0.0415(3) 0.0351(2) 0.0126(2) 0.0022(2) 0.0005(2)
  S 0.0697(8) 0.0491(6) 0.0435(6) 0.0227(6) -0.0121(5) -0.0083(5)
  O1 0.124(3) 0.073(2) 0.045(2) 0.057(2) 0.004(2) -0.009(2)
  O2 0.067(2) 0.071(2) 0.064(2) 0.021(2) 0.014(2) 0.014(2)
  O3 0.069(2) 0.095(3) 0.110(3) 0.005(2) 0.040(2) 0.018(2)
  O4 0.077(3) 0.097(3) 0.112(3) 0.028(2) 0.024(2) 0.051(3)
  O5 0.068(2) 0.060(2) 0.039(2) 0.027(2) -0.0056(14) -0.0034(14)
  O6 0.076(2) 0.092(3) 0.065(2) 0.044(2) -0.011(2) 0.002(2)
  O7 0.110(3) 0.093(3) 0.041(2) 0.047(2) 0.000(2) -0.004(2)
  N1 0.064(2) 0.038(2) 0.037(2) 0.010(2) 0.001(2) 0.0016(15)
  N2 0.047(2) 0.034(2) 0.036(2) 0.0073(14) 0.0052(14) -0.0039(14)
  N3 0.067(2) 0.036(2) 0.037(2) 0.016(2) 0.001(2) -0.0009(14)
  N4 0.066(2) 0.039(2) 0.042(2) 0.016(2) 0.001(2) -0.010(2)
  N5 0.056(3) 0.076(3) 0.048(2) 0.010(2) 0.006(2) 0.004(2)
  N6 0.056(2) 0.049(2) 0.048(2) 0.011(2) -0.001(2) 0.001(2)
  C1 0.090(4) 0.042(2) 0.044(2) 0.013(2) 0.004(2) 0.002(2)
  C2 0.091(4) 0.043(2) 0.047(3) 0.013(2) 0.006(2) -0.011(2)
  C3 0.078(3) 0.049(3) 0.040(2) 0.010(2) -0.001(2) -0.009(2)
  C4 0.072(3) 0.048(2) 0.038(2) 0.012(2) 0.000(2) 0.002(2)
  C5 0.044(2) 0.039(2) 0.035(2) 0.007(2) 0.002(2) 0.000(2)
  C6 0.052(2) 0.039(2) 0.038(2) 0.008(2) 0.004(2) 0.000(2)
  C7 0.119(5) 0.043(3) 0.048(3) 0.017(3) -0.007(3) 0.004(2)
  C8 0.040(2) 0.047(2) 0.041(2) 0.012(2) 0.007(2) -0.005(2)
  C9 0.089(3) 0.040(2) 0.042(2) 0.014(2) 0.011(2) 0.002(2)
  C10 0.094(4) 0.061(3) 0.053(3) 0.037(3) 0.004(3) 0.004(2)
  C11 0.107(4) 0.083(4) 0.037(2) 0.045(3) 0.005(3) -0.003(2)
  C12 0.075(3) 0.051(3) 0.050(3) 0.020(2) -0.008(2) -0.017(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Zn O5 . 2.028(3) yes
  Zn O2 . 2.056(3) yes
  Zn N1 . 2.132(3) yes
  Zn N2 . 2.146(3) yes
  Zn S . 2.3744(13) yes
  S C8 . 1.702(4) yes
  O1 C10 . 1.408(5) yes
  O1 C11 . 1.418(6) yes
  O2 N5 . 1.246(5) yes
  O3 N5 . 1.231(5) yes
  O4 N5 . 1.221(5) yes
  O5 N6 . 1.295(4) yes
  O6 N6 . 1.227(4) yes
  O7 N6 . 1.219(4) yes
  N1 C5 . 1.335(5) yes
  N1 C1 . 1.341(5) yes
  N2 C6 . 1.282(5) yes
  N2 N3 . 1.373(4) yes
  N3 C8 . 1.365(5) yes
  N4 C8 . 1.333(5) yes
  N4 C12 . 1.464(5) yes
  N4 C9 . 1.465(5) yes
  C1 C2 . 1.378(6) ?
  C2 C3 . 1.350(6) ?
  C3 C4 . 1.393(6) ?
  C4 C5 . 1.374(5) ?
  C5 C6 . 1.496(5) yes
  C6 C7 . 1.474(6) yes
  C9 C10 . 1.497(7) yes
  C11 C12 . 1.490(7) yes